(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H24N2O5 — CID 108592956

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1
InChIInChI=1S/C27H24N2O5/c1-33-21-7-3-2-5-20(21)16-29-24(17-10-12-28-13-11-17)23(26(31)27(29)32)25(30)19-8-9-22-18(15-19)6-4-14-34-22/h2-3,5,7-13,15,24,30H,4,6,14,16H2,1H3/b25-23-
InChIKeyFUEOXSZKHVTMIH-BZZOAKBMSA-N
MW456.50 g/mol
LogP4.04
Rot. Bonds5

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108592956) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108592956
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1
InChIInChI=1S/C27H24N2O5/c1-33-21-7-3-2-5-20(21)16-29-24(17-10-12-28-13-11-17)23(26(31)27(29)32)25(30)19-8-9-22-18(15-19)6-4-14-34-22/h2-3,5,7-13,15,24,30H,4,6,14,16H2,1H3/b25-23-
InChIKeyFUEOXSZKHVTMIH-BZZOAKBMSA-N
XLogP4.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597963
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715618
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633607
(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600428
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581582
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594175
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633259
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634215
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108694660
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640986
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594348
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108648062

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108592956) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FUEOXSZKHVTMIH-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-33-21-7-3-2-5-20(21)16-29-24(17-10-12-28-13-11-17)23(26(31)27(29)32)25(30)19-8-9-22-18(15-19)6-4-14-34-22/h2-3,5,7-13,15,24,30H,4,6,14,16H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 456.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).